4-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 516713
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H22ClN5O/c1-2-3-4-17-22-16(19(20)23-17)12-24-9-10-25(18(26)13-24)15-7-5-14(11-21)6-8-15/h5-8H,2-4,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: GTBVOUIXCAEZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.317967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.113248
• LogD (pH = 7.4): 2.3654194
• Log P: 2.3703601
• 摩尔折射率: 101.3392 cm^3
• 极化性: 38.9659 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.64
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6